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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:38:34 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037398

Secondary Accession Numbers

HMDB37398

Metabolite Identification

Common Name

4-Acetoxy-2-hexyltetrahydrofuran

Description

4-Acetoxy-2-hexyltetrahydrofuran belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. 4-Acetoxy-2-hexyltetrahydrofuran is a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Acetoxy-2-hexyltetrahydrofuran.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037398
     RDKit          3D
4-Acetoxy-2-hexyltetrahydrofuran
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.6278    0.9416   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    1.4347    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.6753    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -0.7961    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -1.0792    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -0.6202    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.9698    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.5262    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -0.6222   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.4604   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.2092   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.3498   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -0.9752   -0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.5586   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -0.2657   -1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    0.3163   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    1.8376   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    0.4171   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    1.2835   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    2.5260    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.7876    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    1.1275    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -1.4059    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -1.1206    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.6727   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -2.1844    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -1.2070    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.4343    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.0521   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -1.2253    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    0.5164    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -1.5907   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249    2.2749   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794    1.1378   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200    1.4810    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -1.5280   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    0.1890   -2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
M  END


  Mrv0541 05061309462D          

 15 15  0  0  0  0            999 V2000
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673   -4.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468   -4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0113   -4.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037398

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1CC(CO1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O3/c1-3-4-5-6-7-11-8-12(9-14-11)15-10(2)13/h11-12H,3-9H2,1-2H3

> <INCHI_KEY>
IAJCTZJZXRAPDK-UHFFFAOYSA-N

> <FORMULA>
C12H22O3

> <MOLECULAR_WEIGHT>
214.3013

> <EXACT_MASS>
214.15689457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.664017148420136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hexyloxolan-3-yl acetate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.5411467786666657

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.162789107615584

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
58.36970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hexyloxolan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037398
     RDKit          3D
4-Acetoxy-2-hexyltetrahydrofuran
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.6278    0.9416   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    1.4347    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.6753    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -0.7961    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -1.0792    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -0.6202    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.9698    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.5262    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -0.6222   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.4604   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.2092   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.3498   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -0.9752   -0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.5586   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -0.2657   -1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    0.3163   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    1.8376   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    0.4171   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    1.2835   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    2.5260    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.7876    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    1.1275    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -1.4059    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -1.1206    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.6727   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -2.1844    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -1.2070    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.4343    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.0521   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -1.2253    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    0.5164    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -1.5907   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249    2.2749   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794    1.1378   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200    1.4810    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -1.5280   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    0.1890   -2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.571  -6.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.979  -7.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.905  -5.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.239  -6.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.906  -6.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.980  -5.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.241  -8.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.447  -7.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.011  -6.798   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.821  -9.290   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.734  -7.812   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      16.542  -6.637   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8   11   12                                                       
CONECT    9   12   14                                                       
CONECT   10    2   13   15                                                  
CONECT   11    7    8   14                                                  
CONECT   12    8    9   15                                                  
CONECT   13   10                                                            
CONECT   14    9   11                                                       
CONECT   15   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0037398
HETATM    1  C1  UNL     1       4.628   0.942  -0.799  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.484   1.435   0.058  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.398   0.675   1.365  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.182  -0.796   1.106  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.925  -1.079   0.350  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.683  -0.620   1.039  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.498  -0.970   0.166  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.815  -0.526   0.812  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.746  -0.622  -0.391  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.644   0.460  -0.443  1.00  0.00           O  
HETATM   11  C10 UNL     1      -5.001   0.209  -0.412  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.940   1.350  -0.468  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.391  -0.975  -0.339  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.786  -0.559  -1.534  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.527  -0.266  -1.014  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.335   0.316  -0.245  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.169   1.838  -1.167  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.254   0.417  -1.724  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.537   1.283  -0.536  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.528   2.526   0.245  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.377   0.788   1.876  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.567   1.128   1.943  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.258  -1.406   2.015  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.036  -1.121   0.448  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.979  -0.673  -0.685  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.853  -2.184   0.230  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.561  -1.207   1.985  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.662   0.434   1.304  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.520  -2.052  -0.070  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.103  -1.225   1.613  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.722   0.516   1.112  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.288  -1.591  -0.328  1.00  0.00           H  
HETATM   33  H18 UNL     1      -5.425   2.275  -0.746  1.00  0.00           H  
HETATM   34  H19 UNL     1      -6.679   1.138  -1.288  1.00  0.00           H  
HETATM   35  H20 UNL     1      -6.520   1.481   0.469  1.00  0.00           H  
HETATM   36  H21 UNL     1      -1.709  -1.528  -2.085  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.100   0.189  -2.302  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   15   29
CONECT    8    9   30   31
CONECT    9   10   14   32
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   33   34   35
CONECT   14   15   36   37
END

HMDB0037398
     RDKit          3D
4-Acetoxy-2-hexyltetrahydrofuran
 37 37  0  0  0  0  0  0  0  0999 V2000
    4.6278    0.9416   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    1.4347    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.6753    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -0.7961    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -1.0792    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -0.6202    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.9698    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.5262    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -0.6222   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.4604   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.2092   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.3498   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905   -0.9752   -0.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.5586   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -0.2657   -1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    0.3163   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    1.8376   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    0.4171   -1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    1.2835   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    2.5260    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    0.7876    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    1.1275    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -1.4059    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -1.1206    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.6727   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -2.1844    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -1.2070    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.4343    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.0521   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -1.2253    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    0.5164    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -1.5907   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249    2.2749   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794    1.1378   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5200    1.4810    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095   -1.5280   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    0.1890   -2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hexyl-4-acetoxytetrahydrofuran	HMDB
2-Hexyltetrahydrofuran-4-yl acetate	HMDB
3-Furanol, 5-hexyltetrahydro-, acetate	HMDB
5-hexyltetrahydro-3-Furanyl acetate	HMDB
5-Hexyloxolan-3-yl acetic acid	Generator

Chemical Formula

C₁₂H₂₂O₃

Average Molecular Weight

214.3013

Monoisotopic Molecular Weight

214.15689457

IUPAC Name

5-hexyloxolan-3-yl acetate

Traditional Name

5-hexyloxolan-3-yl acetate

CAS Registry Number

10039-39-1

SMILES

CCCCCCC1CC(CO1)OC(C)=O

InChI Identifier

InChI=1S/C12H22O3/c1-3-4-5-6-7-11-8-12(9-14-11)15-10(2)13/h11-12H,3-9H2,1-2H3

InChI Key

IAJCTZJZXRAPDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0037398)

Cellular substructure

Membrane (HMDB: HMDB0037398)

Source

Exogenous

Food

Food (HMDB: HMDB0037398)

Not Available

Nutrient (HMDB: HMDB0037398)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	275.00 to 276.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	3.093 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.082 g/L	ALOGPS
logP	3.25	ALOGPS
logP	2.54	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	58.37 m³·mol⁻¹	ChemAxon
Polarizability	25.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.564	31661259
DarkChem	[M-H]-	148.754	31661259
DeepCCS	[M+H]+	158.279	30932474
DeepCCS	[M-H]-	154.259	30932474
DeepCCS	[M-2H]-	191.834	30932474
DeepCCS	[M+Na]+	167.498	30932474
AllCCS	[M+H]+	153.6	32859911
AllCCS	[M+H-H2O]+	149.9	32859911
AllCCS	[M+NH4]+	157.2	32859911
AllCCS	[M+Na]+	158.2	32859911
AllCCS	[M-H]-	156.6	32859911
AllCCS	[M+Na-2H]-	157.5	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Acetoxy-2-hexyltetrahydrofuran	CCCCCCC1CC(CO1)OC(C)=O	2037.7	Standard polar	33892256
4-Acetoxy-2-hexyltetrahydrofuran	CCCCCCC1CC(CO1)OC(C)=O	1470.2	Standard non polar	33892256
4-Acetoxy-2-hexyltetrahydrofuran	CCCCCCC1CC(CO1)OC(C)=O	1521.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9500000000-dba904d61e0632adc971	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 10V, Positive-QTOF	splash10-066r-2940000000-f2d595d2dfc0aaa9496c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 20V, Positive-QTOF	splash10-0ab9-4900000000-7b2ccf5c8be89128bcd2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 40V, Positive-QTOF	splash10-052f-9200000000-19581c4725ff5295ce80	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 10V, Negative-QTOF	splash10-08mi-8790000000-b84f1938129330bfeb02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 20V, Negative-QTOF	splash10-0a4i-9410000000-8bccbdd7af548031c981	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 40V, Negative-QTOF	splash10-0a4i-9200000000-e90124cc1e0a1ed12903	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 10V, Positive-QTOF	splash10-014i-7490000000-c4ff28b1e4db9064c260	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 20V, Positive-QTOF	splash10-0a4l-9200000000-1d9be48caa7b56a7f8ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 40V, Positive-QTOF	splash10-0006-9000000000-d3f89e755f0eb4601c51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 10V, Negative-QTOF	splash10-0pb9-9510000000-5c6ab1fcd91fc0b668b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 20V, Negative-QTOF	splash10-0a4i-9210000000-0257d89c391e25bd499b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 40V, Negative-QTOF	splash10-0a4l-9000000000-e93858043018367619af	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016442

KNApSAcK ID

Not Available

Chemspider ID

55379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61457

PDB ID

Not Available

ChEBI ID

171810

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1026921

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Acetoxy-2-hexyltetrahydrofuran (HMDB0037398)

MOL for HMDB0037398 (4-Acetoxy-2-hexyltetrahydrofuran)

3D MOL for HMDB0037398 (4-Acetoxy-2-hexyltetrahydrofuran)

3D SDF for HMDB0037398 (4-Acetoxy-2-hexyltetrahydrofuran)

3D-SDF for HMDB0037398 (4-Acetoxy-2-hexyltetrahydrofuran)

PDB for HMDB0037398 (4-Acetoxy-2-hexyltetrahydrofuran)

3D PDB for HMDB0037398 (4-Acetoxy-2-hexyltetrahydrofuran)

SMILES for HMDB0037398 (4-Acetoxy-2-hexyltetrahydrofuran)

INCHI for HMDB0037398 (4-Acetoxy-2-hexyltetrahydrofuran)

Structure for HMDB0037398 (4-Acetoxy-2-hexyltetrahydrofuran)

3D Structure for HMDB0037398 (4-Acetoxy-2-hexyltetrahydrofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra